ChemSpider 2D Image | N-(p-Nitrophenethyl)aniline | C14H14N2O2

N-(p-Nitrophenethyl)aniline

  • Molecular FormulaC14H14N2O2
  • Average mass242.273 Da
  • Monoisotopic mass242.105530 Da
  • ChemSpider ID496917

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzeneethanamine, 4-nitro-N-phenyl- [ACD/Index Name]
N-(p-Nitrophenethyl)aniline
N-[2-(4-Nitrophenyl)ethyl]anilin [German] [ACD/IUPAC Name]
N-[2-(4-Nitrophenyl)ethyl]aniline [ACD/IUPAC Name]
N-[2-(4-Nitrophényl)éthyl]aniline [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 435.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.4±24.0 °C
Index of Refraction: 1.642
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 136.81
ACD/KOC (pH 5.5): 1141.94
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.80
ACD/KOC (pH 7.4): 1267.06
Polar Surface Area: 58 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 197.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.17E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1519
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -16.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1109
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6159
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 18.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  3.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5267 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+004
      Log Koc:  4.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.408 (BCF = 2.561)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+015  hours   (7.781E+013 days)
    Half-Life from Model Lake : 2.037E+016  hours   (8.489E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.48e-007       4.62         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement